Structure of PDB 8p0p Chain A Binding Site BS01

Receptor Information
>8p0p Chain A (length=622) Species: 732 (Aggregatibacter aphrophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMSRKKNPSVIQFEKAITEKNYEAACTELLDILNKIDTNFGDIEGIDFDY
PQQLETLMQDRIVYFCTRMSNAITQLFCDPQFSLSESGANRFFVVQRWLN
LIFASSPYINADHILQTYNCNPERDSIYDIYLEPNKNVLMKFAVLYLPES
NVNLNLDTMWETDKNICGSLCFALQSPRFIGTPAAFSKRSTILQWFPAKL
EQFHVLDDLPSNISHDVYMHCSYDTAENKHNVKKALNQVIRSHLLKCGWQ
DRQITQIGMRNGKPVMVVVLEHFHSSHSIYRTHSTSMIAAREQFYLIGLG
NNAVDQAGRDVFDEFHEFDGSNILKKLAFLKEMCEKNDAAVLYMPSIGMD
LATIFVSNARFAPIQVIALGHPATTHSEFIEYVIVEDDYVGSESCFSETL
LRLPKDALPYVPSSLAPTDVQYVLRETPEVVNIGIAATTMKLNPYFLETL
KTIRDRAKVKVHFHFALGQSIGITHPYVARFIRSYLGDDATAHPHSPYNR
YLDILHNCDMMLNPFPFGNTNGIIDMVTLGLVGVCKTGPEVHEHIDEGLF
KRLGLPEWLIADSVEDYIERAIRLAENHQERLALRRHIIENNGLKTLFSG
DPSPMGKTLFAKLTEWRQTNGI
Ligand information
Ligand IDU2F
InChIInChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1
InChIKeyNGTCPFGWXMBZEP-NQQHDEILSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)F)O)O
CACTVS 3.341OC[C@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)F)O)O
CACTVS 3.341OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](F)[CH](O)[CH]1O
FormulaC15 H23 F N2 O16 P2
NameURIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
ChEMBLCHEMBL593830
DrugBankDB03488
ZINCZINC000016051573
PDB chain8p0p Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8p0p Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		H276 S277 G369 T437 K440 H494 S495 Y497 Y500 N520 D524
Binding residue
(residue number reindexed from 1)		H277 S278 G370 T438 K441 H495 S496 Y498 Y501 N521 D525
Annotation score1
External links